ethyl (Z)-2-cyano-3-[4-(4-methylbenzoyl)phenyl]prop-2-enoate

C20H17NO3 — CID 59944874

IUPACethyl (Z)-2-cyano-3-[4-(4-methylbenzoyl)phenyl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C\c1ccc(C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H17NO3/c1-3-24-20(23)18(13-21)12-15-6-10-17(11-7-15)19(22)16-8-4-14(2)5-9-16/h4-12H,3H2,1-2H3/b18-12-
InChIKeyJEXIAUNRKCHNMF-PDGQHHTCSA-N
MW319.36 g/mol
LogP3.70
Rot. Bonds5

About ethyl (Z)-2-cyano-3-[4-(4-methylbenzoyl)phenyl]prop-2-enoate

ethyl (Z)-2-cyano-3-[4-(4-methylbenzoyl)phenyl]prop-2-enoate (PubChem CID 59944874) has the molecular formula C20H17NO3 and a molecular weight of 319.36 g/mol. Its IUPAC name is ethyl (Z)-2-cyano-3-[4-(4-methylbenzoyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-cyano-3-[4-(4-methylbenzoyl)phenyl]prop-2-enoate
PubChem CID59944874
Molecular FormulaC20H17NO3
Molecular Weight319.36 g/mol
Exact Mass319.12
IUPAC Nameethyl (Z)-2-cyano-3-[4-(4-methylbenzoyl)phenyl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C\c1ccc(C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H17NO3/c1-3-24-20(23)18(13-21)12-15-6-10-17(11-7-15)19(22)16-8-4-14(2)5-9-16/h4-12H,3H2,1-2H3/b18-12-
InChIKeyJEXIAUNRKCHNMF-PDGQHHTCSA-N
XLogP3.70
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-cyano-3-[4-(4-methylbenzoyl)phenyl]prop-2-enoate?
The IUPAC name of ethyl (Z)-2-cyano-3-[4-(4-methylbenzoyl)phenyl]prop-2-enoate (CID 59944874) is ethyl (Z)-2-cyano-3-[4-(4-methylbenzoyl)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-cyano-3-[4-(4-methylbenzoyl)phenyl]prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-cyano-3-[4-(4-methylbenzoyl)phenyl]prop-2-enoate is CCOC(=O)/C(C#N)=C\c1ccc(C(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of ethyl (Z)-2-cyano-3-[4-(4-methylbenzoyl)phenyl]prop-2-enoate?
The InChIKey is JEXIAUNRKCHNMF-PDGQHHTCSA-N. The full InChI is InChI=1S/C20H17NO3/c1-3-24-20(23)18(13-21)12-15-6-10-17(11-7-15)19(22)16-8-4-14(2)5-9-16/h4-12H,3H2,1-2H3/b18-12-.
What are the key properties of ethyl (Z)-2-cyano-3-[4-(4-methylbenzoyl)phenyl]prop-2-enoate?
ethyl (Z)-2-cyano-3-[4-(4-methylbenzoyl)phenyl]prop-2-enoate has a molecular weight of 319.36 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-cyano-3-[4-(4-methylbenzoyl)phenyl]prop-2-enoate is sourced from PubChem (CID 59944874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).